About disodium;2-[(E)-2-[4-[4-[(E)-2-(2-oxidooxysulfanylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfinate
disodium;2-[(E)-2-[4-[4-[(E)-2-(2-oxidooxysulfanylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfinate (PubChem CID 59575130) has the molecular formula C28H20Na2O4S2
and a molecular weight of 530.58 g/mol. Its IUPAC name is disodium;2-[(E)-2-[4-[4-[(E)-2-(2-oxidooxysulfanylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfinate.
Molecular Properties
| Compound Name | disodium;2-[(E)-2-[4-[4-[(E)-2-(2-oxidooxysulfanylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfinate |
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| PubChem CID | 59575130 |
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| Molecular Formula | C28H20Na2O4S2 |
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| Molecular Weight | 530.58 g/mol |
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| Exact Mass | 530.06 |
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| IUPAC Name | disodium;2-[(E)-2-[4-[4-[(E)-2-(2-oxidooxysulfanylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfinate |
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| SMILES | O=S([O-])c1ccccc1/C=C/c1ccc(-c2ccc(/C=C/c3ccccc3SO[O-])cc2)cc1.[Na+].[Na+] |
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| InChI | InChI=1S/C28H22O4S2.2Na/c29-32-33-27-7-3-1-5-25(27)19-13-21-9-15-23(16-10-21)24-17-11-22(12-18-24)14-20-26-6-2-4-8-28(26)34(30)31;;/h1-20,29H,(H,30,31);;/q;2*+1/p-2/b19-13+,20-14+;; |
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| InChIKey | OUQIUIJIBTYYEJ-HPKCLRQXSA-L |
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| XLogP | 0.24 |
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| TPSA | 72.42 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 530.58 |
| LogP ≤ 5 | 0.24 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of disodium;2-[(E)-2-[4-[4-[(E)-2-(2-oxidooxysulfanylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfinate?
The IUPAC name of disodium;2-[(E)-2-[4-[4-[(E)-2-(2-oxidooxysulfanylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfinate (CID 59575130) is disodium;2-[(E)-2-[4-[4-[(E)-2-(2-oxidooxysulfanylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfinate.
What is the SMILES notation for disodium;2-[(E)-2-[4-[4-[(E)-2-(2-oxidooxysulfanylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfinate?
The canonical SMILES for disodium;2-[(E)-2-[4-[4-[(E)-2-(2-oxidooxysulfanylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfinate is O=S([O-])c1ccccc1/C=C/c1ccc(-c2ccc(/C=C/c3ccccc3SO[O-])cc2)cc1.[Na+].[Na+].
What is the InChIKey of disodium;2-[(E)-2-[4-[4-[(E)-2-(2-oxidooxysulfanylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfinate?
The InChIKey is OUQIUIJIBTYYEJ-HPKCLRQXSA-L. The full InChI is InChI=1S/C28H22O4S2.2Na/c29-32-33-27-7-3-1-5-25(27)19-13-21-9-15-23(16-10-21)24-17-11-22(12-18-24)14-20-26-6-2-4-8-28(26)34(30)31;;/h1-20,29H,(H,30,31);;/q;2*+1/p-2/b19-13+,20-14+;;.
What are the key properties of disodium;2-[(E)-2-[4-[4-[(E)-2-(2-oxidooxysulfanylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfinate?
disodium;2-[(E)-2-[4-[4-[(E)-2-(2-oxidooxysulfanylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfinate has a molecular weight of 530.58 g/mol, XLogP of 0.24, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;2-[(E)-2-[4-[4-[(E)-2-(2-oxidooxysulfanylphenyl)ethenyl]phenyl]phenyl]ethenyl]benzenesulfinate is sourced from PubChem (CID 59575130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).